4RYG
RENIN IN COMPLEXED WITH N-({(3S,4S)-4-[(benzylsulfonyl)amino]pyrrolidin-3-yl}methyl)-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide INHIBITOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-02-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97865 |
Spacegroup name | P 21 3 |
Unit cell lengths | 141.674, 141.674, 141.674 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.720 - 2.650 |
R-factor | 0.187 |
Rwork | 0.183 |
R-free | 0.22250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.190 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 42.720 |
High resolution limit [Å] | 2.650 |
Number of reflections | 27515 |
Completeness [%] | 98.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | HANGING DROP, VAPOR DIFFUSION, 1 UL PROTEIN + 1 UL RESERVOIR; PROTEIN SOLUTION: 9.4 MG/ML RENIN, 12.5 MM TRIS PH 8, 25 MM NACL; RESERVOIR SOLUTION: 18% PEG4000, 50 MM NACITRATE PH 4.0, 600 MM NACL; SOAKING: DROP PLUS 2.5 UL RESERVOIR SOLUTION PLUS 10 MM INHIBITOR 54 AND 10% DMSO FOR 20 MIN; CRYO: SOAKING SOLUTION PLUS 15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, temperature 293K |